N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 220998
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H]([C@H](CC)C)CO)c1ccccc1
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H25NO6/c1-3-14(2)17(12-25)24-22(28)13-29-16-9-18(26)23-19(27)11-20(30-21(23)10-16)15-7-5-4-6-8-15/h4-11,14,17,25-26H,3,12-13H2,1-2H3,(H,24,28)/t14-,17+/m0/s1
• InChIKey: LVUCAFLVXMAPCB-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164276908
• PubChem CID: 42507119

CALCULATED PROPERTIES

• Acid pKa: 8.548703
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.1090174
• LogD (pH = 7.4): 3.079859
• Log P: 3.1094022
• Molar Refractivity: 112.5265 cm^3
• Polarizability: 43.128613 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds